Table 3.

Cross-validation using ten compounds from Genentech. All units are in kcal/mol.

Compound #	RT*ln(Ki), kcal/mol	ΔG	predicton	Error	ΔG + δΔGre	prediction	Error
32	−8.34	−20.84	−9.12	−0.78	−19.14	−9.44	−1.10
33	−7.68	−22.31	−10.3	−2.62	−17.40	−8.20	−0.52
34	−8.96	−16.97	−6.01	2.95	−18.29	−8.83	0.13
35	−7.54	−23.05	−10.89	−3.35	−14.08	−5.84	1.70
36	−8.52	−20.24	−8.64	−0.12	−15.21	−6.64	1.88
37	−9.35	−24.5	−12.06	−2.71	−17.22	−8.07	1.28
38	−9.49	−28.16	−14.99	−5.50	−21.13	−10.85	−1.36
39	−8.08	−25.44	−12.81	−4.73	−17.80	−8.48	−0.40
40	−9.11	−26.28	−13.49	−4.38	−20.32	−10.27	−1.16
41	−9.17	−27.75	−14.67	−5.5	−20.92	−10.7	−1.53
Average unsigned error (kcal/mol)				3.26			1.11